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First-principles insight into CO hindered agglomeration of Rh and Pt single atoms on ZrO2

submitted on 30.03.2020 and posted on 31.03.2020 by Minttu M. Kauppinen, Marko Melander, Karoliina Honkala

In this first-principles study we evaluate the thermodynamic and kinetic stability of Rh and Pt single-atoms (SAs) and subnano clusters on the monoclinic zirconia surface with and without a CO atmosphere. To address the kinetic stability and agglomeration of SAs to clusters and nanoparticles, a non-equilibrium nanothermodynamic approach is developed and parametrised using data computed with density functional theory. The bare subnano clusters are more stable than SA and become more so with increasing size, which means the agglomeration is always favoured. CO binds strongly to the single atoms and clusters, and our atomistic thermodynamics treatment indicates that some CO will be present even at ultra-high vacuum conditions. A CO atmosphere is shown to hinder cluster growth from SA, and is even capable of spontaneous cluster disintegration in the case of Pt clusters. Analysis of the CO stretching frequencies reveals that subnano clusters and single atoms should give peaks in the same region, and that using them to distinguish between surface species requires caution.


Academy of Finland (project 277222)

Academy of Finland (project 307853)


Email Address of Submitting Author


University of Jyväskylä



ORCID For Submitting Author


Declaration of Conflict of Interest